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Apabetalone

E3L045800
Internal ID: BDB045800
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB045800/BDB045800.sdf
Basic Properties
Compound ID
E3L045800
Internal ID
BDB045800
Molecular formula
C20H22N2O5
Molecular weight
370.405000
Exact mass
370.152872
XLogP
2.5952
TPSA
93.6700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
27 / 3
Activity summary
Kd > 10000.00000000 nM
4 activity record(s) imported
InChIKey
NETXMUIMUZJUTB-UHFFFAOYSA-N
SMILES
COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
Aliases
BDBM50103503 (preferred) Apabetalone (source_name) BDBM50103503 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50103503 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50103503 Open - 10.7270/Q2TT4V40; 10.1016/j.ejmech.2018.04.006; 10.1021/acs.jmedchem.1c01851; 10.1021/acs.jmedchem.0c00035 PMID: 29649741; 34982556; 32255647
PubChem CID135564749 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045800/BDB045800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045800/BDB045800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045800/BDB045800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045800/BDB045800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045800/BDB045800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50103503 IC50 >10000 nM Low DOI: 10.1016/j.ejmech.2018.04.006
PMID: 29649741 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50103503 IC50 >10000 nM Low DOI: 10.7270/Q2TT4V40 1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50103503 IC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.1c01851
PMID: 34982556 		1
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM50103503 Kd >10000 nM Low DOI: 10.1021/acs.jmedchem.0c00035
PMID: 32255647 		1